DFT practice in MXene-based materials for electrocatalysis and energy storage: From basics to applications

The recent progress of DFT in MXene based materials used for electrocatalysis and energy storage is summarized. Combined with machine learning, the electronic properties of MXene materials can be analyzed and new MXene materials will be designed and screened by interpreting the physicochemical properties and revealing the intrinsic mechanism of MXene materials. In electrocatalysis, preferring the reaction paths by high throughput screening, and establishing new catalyst design strategies that can greatly promote the development of MXene materials as catalysts. For energy storage, MXene-based materials with high energy storage density, small diffusion barriers, and considerable stability are preferentially selected by DFT calculations. Focusing on the mechanism study and materials design, the key challenges and opportunities for the DFT application in MXene materials are presented. This work promotes the development of DFT calculations in MXene materials for electrocatalysis and energy storage.